ID: ALA379849

Max Phase: Preclinical

Molecular Formula: C19H15F2NO

Molecular Weight: 311.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C/c2ccccc2F)CNC/C1=C\c1ccccc1F

Standard InChI:  InChI=1S/C19H15F2NO/c20-17-7-3-1-5-13(17)9-15-11-22-12-16(19(15)23)10-14-6-2-4-8-18(14)21/h1-10,22H,11-12H2/b15-9+,16-10+

Standard InChI Key:  NIVYQYSNRUIFIF-KAVGSWPWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 311.33

Molecular Weight (Monoisotopic): 311.1122

AlogP: 3.60

#Rotatable Bonds: 2

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.29

CX LogP: 4.18

CX LogD: 4.15

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -0.60

References

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2. Selvendiran K, Tong L, Vishwanath S, Bratasz A, Trigg NJ, Kutala VK, Hideg K, Kuppusamy P..  (2007)  EF24 induces G2/M arrest and apoptosis in cisplatin-resistant human ovarian cancer cells by increasing PTEN expression.,  282  (39): [PMID:17684018] [10.1074/jbc.m703796200]

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Source

Source(1):

• Scientific Literature